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A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: Proton binding of carboxylated latex particles as a case study
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10.1063/1.3658484
/content/aip/journal/jcp/135/18/10.1063/1.3658484
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/18/10.1063/1.3658484
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Left) Schematic representation of a model surface corresponding to a carboxylated latex particle of large radius. Spheres with a radius of 0.1 nm represent the carboxylated functional groups, either charged or neutral. Their centres are separated 0, 0.15, or 0.3 nm from the surface (, , or models, respectively). (Right) Snapshot of the simulation box with the spheres (charged in red; neutral in green) representing the carboxylated functional groups of the latex surface. Only counterions (blue) and coions (red) closer than a distance of 10 nm to the latex surface are shown.

Image of FIG. 2.
FIG. 2.

Comparison between experimental data (from Ref. 33, in filled squares) and SGCMC simulation values (counterion procedure) for the degree of dissociation (α) as a function of pH for a 0.01 M KCl solution obtained using a log (K 0/M−1) value of 4.9 (crosses) and 4.4 (asterisks), and the hydrated radii for (0.33 nm) and (0.33 nm) ions. The profiles for the (a) , (b) , and (c) surface models are shown.

Image of FIG. 3.
FIG. 3.

Comparison between experimental data (filled squares) and SGCMC simulation values (counterion procedure) for the degree of dissociation (α) as a function of pH in a 0.01 M KCl solution obtained using the bare ionic radii for (0.15 nm) and (0.18 nm) ions and considering the (a) (crosses) (b) (asterisks), and (c) (open square) surface models.

Image of FIG. 4.
FIG. 4.

Comparison between experimental data (from Ref. 33) (continuous lines) and SGCMC simulation values (counterion procedure) for the degree of dissociation (α) (symbols) as a function of pH in 0.1 M (green line and square), 0.03 M (brown line and circle), and 0.01 M (blue line and triangle) KCl solution obtained using log (K 0/M−1) = 4.9 and the hydrated radii for and ions with the surface model. Profiles obtained with the PB model are also indicated (dashed lines).

Image of FIG. 5.
FIG. 5.

Comparison between experimental data (from Ref. 33) (continuous lines) and SGCMC simulation values (coion procedure) for the degree of dissociation (α) (symbols) as a function of pH in 0.1 M (green line and square), 0.03 M (brown line and circle), and 0.01 M (blue line and triangle) KCl solution obtained using log (K 0/M−1) = 4.4 and the hydrated radii for and ions with the surface model. Profiles obtained with the PB model are also indicated (dashed lines).

Image of FIG. 6.
FIG. 6.

Counterion densities for charged and neutral sites in a 0.01 M (a) and 0.1 M (b) KCl solution as a function of the distance from the surface at pH = 6 and 8 using the counterion procedure. The a parameter stands for the counterion radius (a = 0.33 nm for simulation profiles and a = 0 nm for PB profiles).

Image of FIG. 7.
FIG. 7.

Bidimensional distribution of ions obtained from a SGCMC simulation (counterion procedure) of a 0.1M KCl solution at pH=8 with the surface model for a section (a) between z = a and z = 2a around a charged site, (b) between z = 2a and z = 3a around a charged site, (c) between z = a and z = 2a around a neutral site, and (d) between z = 2a and z = 3a around a neutral site. a is the radius of the hydrated ion.

Image of FIG. 8.
FIG. 8.

Electrostatic potential as a function of the distance to the surface for a 0.01 M salt solution at pH = 6 (in red) and pH = 8 (in blue) obtained from SGCMC simulations (counterion procedure) with the surface model (continuous line) and from the PB model (dashed line). The a parameter stands for the hydrated radius of ion (a = 0.33 nm for simulation profiles and a = 0 nm for PB results.

Image of FIG. 9.
FIG. 9.

Surface potential as a function of the pH for a 0.1 M (squares), 0.03 M (circles), and 0.01 M (triangles) KCl concentration obtained from SGCMC simulations (counterion procedure) with the surface model. The PB results are also indicated (dashed lines) for comparison purposes.

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/content/aip/journal/jcp/135/18/10.1063/1.3658484
2011-11-10
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: Proton binding of carboxylated latex particles as a case study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/18/10.1063/1.3658484
10.1063/1.3658484
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